Computation of molecular Hartree-Fock Wigner intracules

被引：22

作者：

Besley, NA ^{[1
]}

O'Neill, DP ^{[1
]}

Gill, PMW ^{[1
]}

机构：

[1] Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 118卷 / 05期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1063/1.1532311

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The computation of molecular Wigner intracules from Hartree-Fock wave functions using Gaussian basis functions is described. The Wigner intracule is a new type of intracule that contains information about both the relative position and momentum of the electrons. Two methods for evaluating the required integrals are presented. The first approach uses quadrature while the second requires summation of an infinite series. (C) 2003 American Institute of Physics.

引用

页码：2033 / 2038

页数：6

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